[5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate

C25H29N3O4 — CID 159419108

IUPAC[5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate
SMILESCCN1CCCC1CNC(=O)CN1C(=O)c2ccccc2C(OC(C)=O)c2ccccc21
InChIInChI=1S/C25H29N3O4/c1-3-27-14-8-9-18(27)15-26-23(30)16-28-22-13-7-6-12-21(22)24(32-17(2)29)19-10-4-5-11-20(19)25(28)31/h4-7,10-13,18,24H,3,8-9,14-16H2,1-2H3,(H,26,30)
InChIKeyLPNREFVUPNWFSA-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.90
Rot. Bonds6

About [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate

[5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate (PubChem CID 159419108) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate.

Molecular Properties

Compound Name[5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate
PubChem CID159419108
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name[5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate
SMILESCCN1CCCC1CNC(=O)CN1C(=O)c2ccccc2C(OC(C)=O)c2ccccc21
InChIInChI=1S/C25H29N3O4/c1-3-27-14-8-9-18(27)15-26-23(30)16-28-22-13-7-6-12-21(22)24(32-17(2)29)19-10-4-5-11-20(19)25(28)31/h4-7,10-13,18,24H,3,8-9,14-16H2,1-2H3,(H,26,30)
InChIKeyLPNREFVUPNWFSA-UHFFFAOYSA-N
XLogP2.90
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 92657281
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetamide
CID 46250897
4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methylamino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxo-2H-quinoxaline-1-carboxamide
CID 92752235
2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 92715213
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087674
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087672
3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 124679865
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-phenylpropanamide
CID 51073042
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94480388
2-(4-benzyl-2,3-dioxoquinoxalin-1-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
CID 46357255
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 94173628
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 8839794

Frequently Asked Questions

What is the IUPAC name of [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate?
The IUPAC name of [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate (CID 159419108) is [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate.
What is the SMILES notation for [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate?
The canonical SMILES for [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate is CCN1CCCC1CNC(=O)CN1C(=O)c2ccccc2C(OC(C)=O)c2ccccc21.
What is the InChIKey of [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate?
The InChIKey is LPNREFVUPNWFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-3-27-14-8-9-18(27)15-26-23(30)16-28-22-13-7-6-12-21(22)24(32-17(2)29)19-10-4-5-11-20(19)25(28)31/h4-7,10-13,18,24H,3,8-9,14-16H2,1-2H3,(H,26,30).
What are the key properties of [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate?
[5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate has a molecular weight of 435.52 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoethyl]-6-oxo-11H-benzo[c][1]benzazepin-11-yl] acetate is sourced from PubChem (CID 159419108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).